GENERAL INFO

Title: 000037328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 2 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1392.46291994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8135 -0.0263 0.0352 1.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0213 -161.0665 -142.7273 8.3902 -0.2675 3.1813

JOB |

Energies

Energy Value Units
SCF Done: -1392.46291997 Eh
Zero-point correction 0.336453 Eh
Thermal correction to Energy 0.357078 Eh
Thermal correction to Enthalpy 0.358022 Eh
Thermal correction to Gibbs Free Energy 0.285843 Eh
Sum of electronic and zero-point Energies -1392.126466 Eh
Sum of electronic and thermal Energies -1392.105842 Eh
Sum of electronic and thermal Enthalpies -1392.104898 Eh
Sum of electronic and thermal Free Energies -1392.177077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8133 0.0489 -0.0433 1.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1379 -161.2795 -142.3413 -8.6948 -0.3210 1.6225

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